ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate

C22H30N4O5S — CID 92731119

IUPACethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccn3)C2)c(C)n(C)c1C
InChIInChI=1S/C22H30N4O5S/c1-5-31-22(28)19-15(2)25(4)16(3)20(19)32(29,30)26-12-8-9-17(14-26)21(27)24-13-18-10-6-7-11-23-18/h6-7,10-11,17H,5,8-9,12-14H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyNXYLCESVUIHOAC-KRWDZBQOSA-N
MW462.57 g/mol
LogP1.93
Rot. Bonds7

About ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate (PubChem CID 92731119) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
PubChem CID92731119
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Nameethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccn3)C2)c(C)n(C)c1C
InChIInChI=1S/C22H30N4O5S/c1-5-31-22(28)19-15(2)25(4)16(3)20(19)32(29,30)26-12-8-9-17(14-26)21(27)24-13-18-10-6-7-11-23-18/h6-7,10-11,17H,5,8-9,12-14H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyNXYLCESVUIHOAC-KRWDZBQOSA-N
XLogP1.93
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1,2,5-trimethyl-4-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586073
ethyl 4-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502431
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502384
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868
ethyl 4-[3-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 46365415
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 110335784
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
ethyl 1,2,5-trimethyl-4-[(3S)-3-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502420
1-propylsulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 4532780
ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715043
ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 46365405

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate (CID 92731119) is ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccn3)C2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The InChIKey is NXYLCESVUIHOAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-5-31-22(28)19-15(2)25(4)16(3)20(19)32(29,30)26-12-8-9-17(14-26)21(27)24-13-18-10-6-7-11-23-18/h6-7,10-11,17H,5,8-9,12-14H2,1-4H3,(H,24,27)/t17-/m0/s1.
What are the key properties of ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 92731119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).